CID 4089834

2-(tert-butylcarbonyl)-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CC(C)(C)C(=O)N1CCC2=NC3=CC=CC=C3C(=C2C1)C(=O)O
InChI
InChI=1S/C18H20N2O3/c1-18(2,3)17(23)20-9-8-14-12(10-20)15(16(21)22)11-6-4-5-7-13(11)19-14/h4-7H,8-10H2,1-3H3,(H,21,22)
InChIKey
VEXKRODUEWHSIM-UHFFFAOYSA-N
Compound name
2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.1474 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.154676 174.6
[M+Na]+ 335.136618 181.2
[M-H]- 311.140124 175.4
[M+NH4]+ 330.181223 187.8
[M+K]+ 351.110558 177.1
[M+H-H2O]+ 295.144660 166.7
[M+HCOO]- 357.145601 185.9
[M+CH3COO]- 371.161251 206.1
[M+Na-2H]- 333.122066 178.6
[M]+ 312.14685142 173.6
[M]- 312.14794858 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.